2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid

C38H68N4O12 — CID 132504331

About 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid

2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid (PubChem CID 132504331) has the molecular formula C38H68N4O12 and a molecular weight of 772.98 g/mol. Its IUPAC name is 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid
• PubChem CID: 132504331
• Molecular Formula: C38H68N4O12
• Molecular Weight: 772.98 g/mol
• Exact Mass: 772.48
• IUPAC Name: 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid
• SMILES: CC(C)(C)OC(=O)CN(CCN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H68N4O12/c1-35(2,3)51-31(47)23-39(24-32(48)52-36(4,5)6)17-19-41(21-29(43)44)27-15-13-14-16-28(27)42(22-30(45)46)20-18-40(25-33(49)53-37(7,8)9)26-34(50)54-38(10,11)12/h27-28H,13-26H2,1-12H3,(H,43,44)(H,45,46)/t27-,28-/m0/s1
• InChIKey: ROFPLWKFZKFJOO-NSOVKSMOSA-N
• XLogP: 3.04
• TPSA: 192.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.98
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid (CID 132504331) is 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid is CC(C)(C)OC(=O)CN(CCN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O)CC(=O)OC(C)(C)C.

What is the InChIKey of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid?

The InChIKey is ROFPLWKFZKFJOO-NSOVKSMOSA-N. The full InChI is InChI=1S/C38H68N4O12/c1-35(2,3)51-31(47)23-39(24-32(48)52-36(4,5)6)17-19-41(21-29(43)44)27-15-13-14-16-28(27)42(22-30(45)46)20-18-40(25-33(49)53-37(7,8)9)26-34(50)54-38(10,11)12/h27-28H,13-26H2,1-12H3,(H,43,44)(H,45,46)/t27-,28-/m0/s1.

What are the key properties of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid?

2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid has a molecular weight of 772.98 g/mol, XLogP of 3.04, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[(1S,2S)-2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]cyclohexyl]amino]acetic acid is sourced from PubChem (CID 132504331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).